CID 90473619

Caryophyllene acetate

Structural Information

Molecular Formula
C17H28O2
SMILES
CC(=O)O[C@]12CCC[C@](C1)(CC[C@@H]3[C@@H]2CC3(C)C)C
InChI
InChI=1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3/t13-,14+,16+,17-/m1/s1
InChIKey
SJDDHMSVZMBJPH-YQFWSFKMSA-N
Compound name
[(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl] acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

237
Patents

264.20892 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.216196 167.4
[M+Na]+ 287.198138 171.6
[M-H]- 263.201644 171.8
[M+NH4]+ 282.242743 185.0
[M+K]+ 303.172078 171.8
[M+H-H2O]+ 247.206180 161.0
[M+HCOO]- 309.207121 178.9
[M+CH3COO]- 323.222771 203.9
[M+Na-2H]- 285.183586 171.2
[M]+ 264.20837142 171.7
[M]- 264.20946858 171.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe